2-(1,1-dioxothian-4-yl)but-3-enoic acid

C9H14O4S — CID 123138238

IUPAC2-(1,1-dioxothian-4-yl)but-3-enoic acid
SMILESC=CC(C(=O)O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C9H14O4S/c1-2-8(9(10)11)7-3-5-14(12,13)6-4-7/h2,7-8H,1,3-6H2,(H,10,11)
InChIKeyQRXKKQOGLSAVFK-UHFFFAOYSA-N
MW218.27 g/mol
LogP0.70
Rot. Bonds3

About 2-(1,1-dioxothian-4-yl)but-3-enoic acid

2-(1,1-dioxothian-4-yl)but-3-enoic acid (PubChem CID 123138238) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is 2-(1,1-dioxothian-4-yl)but-3-enoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothian-4-yl)but-3-enoic acid
PubChem CID123138238
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name2-(1,1-dioxothian-4-yl)but-3-enoic acid
SMILESC=CC(C(=O)O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C9H14O4S/c1-2-8(9(10)11)7-3-5-14(12,13)6-4-7/h2,7-8H,1,3-6H2,(H,10,11)
InChIKeyQRXKKQOGLSAVFK-UHFFFAOYSA-N
XLogP0.70
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-Ethyl-2-methyl-2-methylsulfonylhex-5-enoic acid
CID 88995605
(2R)-2-methyl-2-methylsulfonylhex-5-enoic acid
CID 89928703
(2R)-3-ethyl-2-methyl-2-methylsulfonylhex-5-enoic acid
CID 90195639
4-vinyltetrahydro-2H-thiopyran-4-carboxylic acid 1,1-dioxide
CID 118175843
2-Methyl-2-methylsulfonylhex-5-enoic acid
CID 121417971
Methyl 2-(1,1-dioxothian-4-yl)but-3-enoate
CID 123566581
2-(1,1-Dioxothian-4-yl)but-3-enoic acid;methyl 2-(1,1-dioxothian-4-yl)but-3-enoate
CID 158973775
2-(1,1-Dioxothiolan-3-yl)-3-methylpent-4-enoic acid
CID 79418598
2-(1,1-Dioxothiolan-3-yl)pent-4-enoic acid
CID 79421385
2-(1,1-Dioxothiolan-3-yl)hex-5-enoic acid
CID 79424784
(Z)-4-(1,1-dioxothian-4-yl)but-3-enoic acid
CID 117267376
(Z)-4-(1,1-dioxothian-3-yl)but-3-enoic acid
CID 117267534

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-4-yl)but-3-enoic acid?
The IUPAC name of 2-(1,1-dioxothian-4-yl)but-3-enoic acid (CID 123138238) is 2-(1,1-dioxothian-4-yl)but-3-enoic acid.
What is the SMILES notation for 2-(1,1-dioxothian-4-yl)but-3-enoic acid?
The canonical SMILES for 2-(1,1-dioxothian-4-yl)but-3-enoic acid is C=CC(C(=O)O)C1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxothian-4-yl)but-3-enoic acid?
The InChIKey is QRXKKQOGLSAVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c1-2-8(9(10)11)7-3-5-14(12,13)6-4-7/h2,7-8H,1,3-6H2,(H,10,11).
What are the key properties of 2-(1,1-dioxothian-4-yl)but-3-enoic acid?
2-(1,1-dioxothian-4-yl)but-3-enoic acid has a molecular weight of 218.27 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-4-yl)but-3-enoic acid is sourced from PubChem (CID 123138238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).